/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ #include "atom.h" #include "info.h" #include "input.h" #include "gmock/gmock.h" #include "gtest/gtest.h" #include #include #include #include // location of '*.py' files required by tests #define STRINGIFY(val) XSTR(val) #define XSTR(val) #val std::string INPUT_FOLDER = STRINGIFY(TEST_INPUT_FOLDER); // whether to print verbose output (i.e. not capturing LAMMPS screen output). bool verbose = false; using LAMMPS_NS::utils::split_words; namespace LAMMPS_NS { using ::testing::MatchesRegex; using ::testing::StrEq; using ::testing::HasSubstr; class PythonPackageTest : public ::testing::Test { protected: LAMMPS *lmp; Info *info; void command(const std::string &line) { lmp->input->one(line.c_str()); } void HIDE_OUTPUT(std::function f) { if (!verbose) ::testing::internal::CaptureStdout(); f(); if (!verbose) ::testing::internal::GetCapturedStdout(); } std::string CAPTURE_OUTPUT(std::function f) { ::testing::internal::CaptureStdout(); f(); auto output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; return output; } void SetUp() override { const char *args[] = {"PythonPackageTest", "-log", "none", "-echo", "screen", "-nocite"}; char **argv = (char **)args; int argc = sizeof(args) / sizeof(char *); HIDE_OUTPUT([&] { lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD); }); ASSERT_NE(lmp, nullptr); info = new Info(lmp); if (!info->has_package("PYTHON")) GTEST_SKIP(); HIDE_OUTPUT([&] { command("units real"); command("dimension 3"); command("region box block -4 4 -4 4 -4 4"); command("create_box 1 box"); command("create_atoms 1 single 0.0 0.0 0.0 units box"); command("create_atoms 1 single 1.9 -1.9 1.9999 units box"); command("pair_style zero 2.0"); command("pair_coeff * *"); command("mass * 1.0"); command("variable input_dir index " + INPUT_FOLDER); }); } void TearDown() override { HIDE_OUTPUT([&] { delete info; delete lmp; info = nullptr; lmp = nullptr; }); } }; TEST_F(PythonPackageTest, InvokeFunctionFromFile) { // execute python function from file HIDE_OUTPUT([&] { command("python printnum file ${input_dir}/func.py"); }); auto output = CAPTURE_OUTPUT([&]() { command("python printnum invoke"); }); ASSERT_THAT(output, HasSubstr("2.25\n")); } TEST_F(PythonPackageTest, InvokeOtherFunctionFromFile) { // execute another python function from same file HIDE_OUTPUT([&] { command("python printnum file ${input_dir}/func.py"); command("python printtxt exists"); }); auto output = CAPTURE_OUTPUT([&] { command("python printtxt invoke"); }); ASSERT_THAT(output, HasSubstr("sometext\n")); } TEST_F(PythonPackageTest, InvokeFunctionThatUsesLAMMPSModule) { // execute python function that uses the LAMMPS python module HIDE_OUTPUT([&] { command("python printnum file ${input_dir}/func.py"); command("variable idx equal 2.25"); command("python getidxvar input 1 SELF format p exists"); }); auto output = CAPTURE_OUTPUT([&] { command("python getidxvar invoke"); }); ASSERT_THAT(output, HasSubstr("2.25\n")); } TEST_F(PythonPackageTest, python_variable) { HIDE_OUTPUT([&] { command("variable sq python square"); command("variable val index 1.5"); command("python square input 1 v_val return v_sq format ff file ${input_dir}/func.py"); }); std::string output = CAPTURE_OUTPUT([&] { command("print \"${sq}\""); }); ASSERT_THAT(output, MatchesRegex("print.*2.25.*")); } } // namespace LAMMPS_NS int main(int argc, char **argv) { MPI_Init(&argc, &argv); ::testing::InitGoogleMock(&argc, argv); // handle arguments passed via environment variable if (const char *var = getenv("TEST_ARGS")) { std::vector env = split_words(var); for (auto arg : env) { if (arg == "-v") { verbose = true; } } } if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; int rv = RUN_ALL_TESTS(); MPI_Finalize(); return rv; }